methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate

C26H29N3O8 — CID 3672768

About methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate

methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate (PubChem CID 3672768) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
• PubChem CID: 3672768
• Molecular Formula: C26H29N3O8
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
• SMILES: COC(=O)c1c(C(=O)N2CCC3(CCN(C(=O)c4cc(OC)ccc4OC)CC3)C2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H29N3O8/c1-35-17-7-8-21(36-2)19(15-17)24(31)27-12-9-26(10-13-27)11-14-28(16-26)23(30)18-5-4-6-20(29(33)34)22(18)25(32)37-3/h4-8,15H,9-14,16H2,1-3H3
• InChIKey: BRNVCKAXVRMRMN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 128.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate?

The IUPAC name of methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate (CID 3672768) is methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate.

What is the SMILES notation for methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate?

The canonical SMILES for methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate is COC(=O)c1c(C(=O)N2CCC3(CCN(C(=O)c4cc(OC)ccc4OC)CC3)C2)cccc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate?

The InChIKey is BRNVCKAXVRMRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-35-17-7-8-21(36-2)19(15-17)24(31)27-12-9-26(10-13-27)11-14-28(16-26)23(30)18-5-4-6-20(29(33)34)22(18)25(32)37-3/h4-8,15H,9-14,16H2,1-3H3.

What are the key properties of methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate?

methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate has a molecular weight of 511.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate is sourced from PubChem (CID 3672768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).